1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea

C29H24FN9O2 — CID 69297679

IUPAC1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1
InChIInChI=1S/C29H24FN9O2/c1-17(2)39-15-27(28(38-39)18-3-5-24-19(9-18)12-31-16-33-24)37-29(40)36-25-6-4-21(10-23(25)30)41-22-7-8-32-26(11-22)20-13-34-35-14-20/h3-17H,1-2H3,(H,34,35)(H2,36,37,40)
InChIKeyBSFHGVDQIFVEND-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.43
Rot. Bonds7

About 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea

1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea (PubChem CID 69297679) has the molecular formula C29H24FN9O2 and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
PubChem CID69297679
Molecular FormulaC29H24FN9O2
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC Name1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1
InChIInChI=1S/C29H24FN9O2/c1-17(2)39-15-27(28(38-39)18-3-5-24-19(9-18)12-31-16-33-24)37-29(40)36-25-6-4-21(10-23(25)30)41-22-7-8-32-26(11-22)20-13-34-35-14-20/h3-17H,1-2H3,(H,34,35)(H2,36,37,40)
InChIKeyBSFHGVDQIFVEND-UHFFFAOYSA-N
XLogP6.43
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea (CID 69297679) is 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The InChIKey is BSFHGVDQIFVEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN9O2/c1-17(2)39-15-27(28(38-39)18-3-5-24-19(9-18)12-31-16-33-24)37-29(40)36-25-6-4-21(10-23(25)30)41-22-7-8-32-26(11-22)20-13-34-35-14-20/h3-17H,1-2H3,(H,34,35)(H2,36,37,40).
What are the key properties of 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea has a molecular weight of 549.57 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea is sourced from PubChem (CID 69297679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).